Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.205 | 0.217 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.277 | 0.198 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.651 | 0.183 |
ICl | Iodine monochloride | rClI | 2.321 | 2.491 | 0.170 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.598 | 0.165 |
IF | Iodine monofluoride | rFI | 1.910 | 1.997 | 0.087 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.127 | -0.086 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.127 | -0.086 |
BF | Boron monofluoride | rBF | 1.267 | 1.344 | 0.078 |
HFCO | formyl fluoride | rCF | 1.338 | 1.402 | 0.064 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.684 | 0.054 |